639465
  -OEChem-04232402412D

 59 61  0     1  0  0  0  0  0999 V2000
   11.5542   -0.2699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5426    2.7994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1807   -2.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166   -1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603    0.2440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4603    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5542    1.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244   -0.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205   -1.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1923    0.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1846   -1.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0564   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0525   -1.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978    0.5529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0711    1.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6693    1.8693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7824   -1.5673    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1947    0.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5945    0.0419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    2.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    2.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7165   -3.0748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4548   -1.4615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.8017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    2.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.7648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 46  1  0  0  0  0
  3 11  2  0  0  0  0
  4 17  1  0  0  0  0
  4 50  1  0  0  0  0
  5 24  1  0  0  0  0
  5 52  1  0  0  0  0
  6 26  1  0  0  0  0
  6 53  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 32  1  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
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 12 20  1  0  0  0  0
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 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 35  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 37  1  0  0  0  0
 18 21  2  0  0  0  0
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 19 24  1  0  0  0  0
 19 39  1  0  0  0  0
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 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
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 22 23  1  0  0  0  0
 22 41  1  0  0  0  0
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 23 28  1  0  0  0  0
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 27 47  1  0  0  0  0
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 27 49  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
639465

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
682

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAA0YIAAAAAAAACRQAAAGgAACAAADBSgmAIyBoAABgCIAqBSAAACCAAkIAAIiAEGiMgNJzaGNRqCeWGl4BUJuQfI7PzOIAADCAAIQABAAAYQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-chroman-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>S</I>)-2-(3,4-dihydroxyphenyl)-6-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-[3,4-bis(oxidanyl)phenyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-(3,4-dihydroxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7-dihydroxy-chroman-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H28O6/c1-14(2)5-4-6-15(3)7-9-17-19(27)12-23-24(25(17)30)21(29)13-22(31-23)16-8-10-18(26)20(28)11-16/h5,7-8,10-12,22,26-28,30H,4,6,9,13H2,1-3H3/b15-7+/t22-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XCYSQFHYFNWYFP-CEMXSPGASA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
424.18858861

> <PUBCHEM_MOLECULAR_FORMULA>
C25H28O6

> <PUBCHEM_MOLECULAR_WEIGHT>
424.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC(CC2=O)C3=CC(=C(C=C3)O)O)O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/C)C

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.18858861

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  16  8
12  19  8
12  20  8
13  14  8
13  17  8
16  17  8
19  24  8
20  25  8
24  26  8
25  26  8
7  12  5
9  10  8
9  14  8

$$$$
